(3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium

C19H26N2O4 — CID 51032703

IUPAC(3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium
SMILESO=[N+]([O-])c1cccc([C@@H]2O[N+]([O-])=C3CCCCCCCCCC[C@H]32)c1
InChIInChI=1S/C19H26N2O4/c22-20(23)16-11-9-10-15(14-16)19-17-12-7-5-3-1-2-4-6-8-13-18(17)21(24)25-19/h9-11,14,17,19H,1-8,12-13H2/t17-,19+/m1/s1
InChIKeyZCTLMFHAGWBYPF-MJGOQNOKSA-N
MW346.43 g/mol
LogP5.06
Rot. Bonds2

About (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium

(3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium (PubChem CID 51032703) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium.

Molecular Properties

Compound Name(3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium
PubChem CID51032703
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium
SMILESO=[N+]([O-])c1cccc([C@@H]2O[N+]([O-])=C3CCCCCCCCCC[C@H]32)c1
InChIInChI=1S/C19H26N2O4/c22-20(23)16-11-9-10-15(14-16)19-17-12-7-5-3-1-2-4-6-8-13-18(17)21(24)25-19/h9-11,14,17,19H,1-8,12-13H2/t17-,19+/m1/s1
InChIKeyZCTLMFHAGWBYPF-MJGOQNOKSA-N
XLogP5.06
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium?
The IUPAC name of (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium (CID 51032703) is (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium.
What is the SMILES notation for (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium?
The canonical SMILES for (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium is O=[N+]([O-])c1cccc([C@@H]2O[N+]([O-])=C3CCCCCCCCCC[C@H]32)c1.
What is the InChIKey of (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium?
The InChIKey is ZCTLMFHAGWBYPF-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-20(23)16-11-9-10-15(14-16)19-17-12-7-5-3-1-2-4-6-8-13-18(17)21(24)25-19/h9-11,14,17,19H,1-8,12-13H2/t17-,19+/m1/s1.
What are the key properties of (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium?
(3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium has a molecular weight of 346.43 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3-(3-nitrophenyl)-1-oxido-3,3a,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclododeca[c][1,2]oxazol-1-ium is sourced from PubChem (CID 51032703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).